[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate

C18H18O6S — CID 7744622

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCCOc1ccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H18O6S/c1-3-23-15-8-4-13(5-9-15)17(19)12-24-18(20)14-6-10-16(11-7-14)25(2,21)22/h4-11H,3,12H2,1-2H3
InChIKeyJZNBVLJTXAVXMX-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.53
Rot. Bonds7

About [2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 7744622) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID7744622
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCCOc1ccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H18O6S/c1-3-23-15-8-4-13(5-9-15)17(19)12-24-18(20)14-6-10-16(11-7-14)25(2,21)22/h4-11H,3,12H2,1-2H3
InChIKeyJZNBVLJTXAVXMX-UHFFFAOYSA-N
XLogP2.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844343
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 33106855
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 8979150
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744221
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4797668
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
[2-(4-ethoxyphenyl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676643
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-ethoxybenzoate
CID 2563718

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 7744622) is [2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate is CCOc1ccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is JZNBVLJTXAVXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-3-23-15-8-4-13(5-9-15)17(19)12-24-18(20)14-6-10-16(11-7-14)25(2,21)22/h4-11H,3,12H2,1-2H3.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 362.40 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 7744622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).